(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate

C40H51N5O8S2 — CID 129058902

About (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate (PubChem CID 129058902) has the molecular formula C40H51N5O8S2 and a molecular weight of 794.01 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate
• PubChem CID: 129058902
• Molecular Formula: C40H51N5O8S2
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.32
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate
• SMILES: CON(C)C(=O)C1=CN(CCCSO)C2N=C(/C=C/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(SO)cc4C3(C)C)C(C)(C)C2=C1
• InChI: InChI=1S/C40H51N5O8S2/c1-39(2)30-24-27(38(49)42(5)52-6)26-43(21-13-23-54-50)37(30)41-32(39)14-9-7-10-15-33-40(3,4)29-25-28(55-51)17-18-31(29)44(33)22-12-8-11-16-36(48)53-45-34(46)19-20-35(45)47/h7,9-10,14-15,17-18,24-26,37,50-51H,8,11-13,16,19-23H2,1-6H3/b10-7+,14-9+,33-15+
• InChIKey: VRITUQZQXBFOMG-FNFMRADPSA-N
• XLogP: 7.06
• TPSA: 152.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate (CID 129058902) is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate is CON(C)C(=O)C1=CN(CCCSO)C2N=C(/C=C/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(SO)cc4C3(C)C)C(C)(C)C2=C1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate?

The InChIKey is VRITUQZQXBFOMG-FNFMRADPSA-N. The full InChI is InChI=1S/C40H51N5O8S2/c1-39(2)30-24-27(38(49)42(5)52-6)26-43(21-13-23-54-50)37(30)41-32(39)14-9-7-10-15-33-40(3,4)29-25-28(55-51)17-18-31(29)44(33)22-12-8-11-16-36(48)53-45-34(46)19-20-35(45)47/h7,9-10,14-15,17-18,24-26,37,50-51H,8,11-13,16,19-23H2,1-6H3/b10-7+,14-9+,33-15+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate has a molecular weight of 794.01 g/mol, XLogP of 7.06, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate is sourced from PubChem (CID 129058902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).